Molecule

ID:54073

General Information
Structure
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Molecular Formula
C₆H₁₂O₃
Molecular Mass
132.15768
Exact Mass
132.07864424
Charge
0
InChI
InChI=1S/C6H12O3/c1-5(7)6(2,8-3)9-4/h1-4H3
InChIKey
UFQBSPGKRRSATO-UHFFFAOYSA-N
Canonic Smiles
COC(C(=O)C)(OC)C
Isomeric Smiles
C(C)(OC)(OC)C(=O)C
Calculated Properties
JChem
Acid pKa
16.719467
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.763502
LogD (pH = 7.4)
0.763502
Log P
0.763502
Molar Refractivity
33.6013
Polarizability
13.281858
Polar Surface Area
35.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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